Fenpropathrin_CONF51_gas

Title:	Fenpropathrin_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459421
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF51_gas
O	0.116675	2.406055	-0.419645
O	1.127878	0.441681	-0.745386
O	-2.724771	-2.528164	0.562054
N	-2.597141	3.865565	-1.628837
C	3.223423	1.556755	1.322574
C	3.761754	1.984778	-0.006730
C	2.298621	2.253076	0.326779
C	3.045620	0.089968	1.644355
C	3.556556	2.346002	2.570919
C	4.643117	3.211856	-0.106793
C	4.149143	0.959417	-1.048793
C	1.172877	1.568382	-0.329392
C	-1.081457	1.850467	-0.944383
C	-1.775710	0.973731	0.070342
C	-1.917174	2.993067	-1.320220
C	-1.935564	-0.376112	-0.197543
C	-2.205526	1.512021	1.276592
C	-2.513852	-1.201356	0.759087
C	-2.795647	0.682686	2.215537
C	-2.944827	-0.672195	1.967834
C	-1.890049	-3.270394	-0.225121
C	-2.481120	-4.240141	-1.021934
C	-0.508445	-3.122521	-0.200233
C	-1.684497	-5.069558	-1.795506
C	0.274195	-3.951715	-0.988913
C	-0.305002	-4.927672	-1.786512
H	2.073846	3.285405	0.571065
H	2.259426	-0.039415	2.390259
H	2.786693	-0.529345	0.792383
H	3.969862	-0.301200	2.073981
H	4.523969	2.037326	2.971953
H	3.593680	3.421492	2.410907
H	2.807362	2.161758	3.342537
H	4.629656	3.601232	-1.125876
H	4.336322	4.023336	0.549744
H	5.677706	2.961551	0.135939
H	4.098910	1.400273	-2.045763
H	5.182333	0.647933	-0.883184
H	3.529731	0.069413	-1.060325
H	-0.875839	1.274243	-1.852366
H	-1.590412	-0.783113	-1.139120
H	-2.086129	2.568229	1.481499
H	-3.138427	1.091765	3.156315
H	-3.396959	-1.324771	2.702932
H	-3.558392	-4.341602	-1.026730
H	-0.041301	-2.365305	0.416280
H	-2.149080	-5.826194	-2.413840
H	1.349208	-3.831364	-0.973142
H	0.313986	-5.572064	-2.395800

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.421108
O1	C12	1.351075
O2	C12	1.201886
O3	C21	1.366496
O3	C18	1.357840
N4	C15	1.148413
C5	C8	1.512158
C5	C9	1.514019
C5	C7	1.527000
C5	C6	1.496681
C6	C7	1.524457
C6	C10	1.514112
C6	C11	1.512392
C7	C12	1.471960
C7	H27	1.084390
C8	H30	1.091702
C8	H28	1.091427
C8	H29	1.084642
C9	H32	1.087962
C9	H31	1.091786
C9	H33	1.091161
C10	H35	1.087963
C10	H34	1.091020
C10	H36	1.091763
C11	H37	1.091250
C11	H38	1.091756
C11	H39	1.084394
C13	H40	1.094873
C13	C15	1.464654
C13	C14	1.510073
C14	C16	1.385421
C14	C17	1.389078
C16	C18	1.389455
C16	H41	1.082288
C17	H42	1.082505
C17	C19	1.384795
C18	C20	1.388099
C19	C20	1.385393
C19	H43	1.081622
C20	H44	1.081965
C21	C23	1.389718
C21	C22	1.387330
C22	C24	1.385985
C22	H45	1.082050
C23	C25	1.386400
C23	H46	1.082445
C24	C26	1.386802
C24	H47	1.081976
C25	H48	1.081844
C25	C26	1.387128
C26	H49	1.081489

Total SCF energy

	Value	Units
Total Energy	-1132.67530676	Eh
Nuclear Repulsion	2265.95401216	Eh
Electronic Energy	-3398.62931892	Eh
One Electron Energy	-6040.41774160	Eh
Two Electron Energy	2641.78842269	Eh
Potential Energy	-2260.40069051	Eh
Kinetic Energy	1127.72538375	Eh
Virial Ratio	2.00438930
Dispersion correction	-0.024668131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.16623	-30.71438	1.45185
y	3.14218	-3.84230	-0.70012
z	7.44530	-6.70378	0.74152
μ [Debye]			4.50974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67530676	Eh
Final Single Point Energy	-1132.69997489
Nuclear Repulsion	2265.95401216	Eh
Dispersion correction	-0.024668131	Eh

Report data

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